GENERAL INFO

Title: 000136839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -386.741139726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5347 0.1846 0.1972 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7986 -51.0275 -54.9659 -0.6709 -0.0969 -0.2212

JOB |

Energies

Energy Value Units
SCF Done: -386.741133010 Eh
Zero-point correction 0.179311 Eh
Thermal correction to Energy 0.188430 Eh
Thermal correction to Enthalpy 0.189374 Eh
Thermal correction to Gibbs Free Energy 0.145911 Eh
Sum of electronic and zero-point Energies -386.561822 Eh
Sum of electronic and thermal Energies -386.552703 Eh
Sum of electronic and thermal Enthalpies -386.551759 Eh
Sum of electronic and thermal Free Energies -386.595222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5323 -0.2233 0.2094 4.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5981 -51.0706 -54.9541 -0.9912 0.1655 0.3390

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